Dear Professor Blaha thanks a lot for your reply. best regard
kimia abedi Iran kimiaabedi at gmail.com On 11/21/10, kimia abedi <kimiaabedi25 at gmail.com> wrote: > Dear Professor Blaha and wien2k users > > I had initialized a Case with P3121 spacegroup using wien2k10.1 , > compiler 11.1 ,XC potential PBE . > then checked Case.in1_st: > ??????????????????????????????? > Case.in1_st > > WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF) > 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT > 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > 1 0.30 0.000 CONT 1 > 1 -6.87 0.001 STOP 1 > 2 -1.09 0.002 CONT 1 > 2 0.30 0.000 CONT 1 > 0 0.30 0.000 CONT 1 > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > 0 -1.55 0.002 CONT 1 > 0 0.30 0.000 CONT 1 > 1 0.30 0.000 CONT 1 > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > 0 -1.55 0.002 CONT 1 > 0 0.30 0.000 CONT 1 > 1 0.30 0.000 CONT 1 > 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > 2 -2.65 0.002 CONT 1 > 2 0.30 0.000 CONT 1 > 0 -0.82 0.002 CONT 1 > 0 0.30 0.000 CONT 1 > 1 0.30 0.000 CONT 1 > K-VECTORS FROM UNIT:4 -12.7 2.5 176 emin/emax/nband #red > > ????????????????????????????????? > > And did not change anything in this file. > Then, run scf (kpoint:60) : run_lapw -cc 0.001 > And checked Case.scf: > ????????????????????????????????? > > Case.csf > > ITERATION 1 : > . > . > . > ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 1 > :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 > OVERALL BASIS SET ON ATOM IS LAPW > :E1_0001: E( 1)= 0.3000 > APW+lo > :E1_0001: E( 1)= -6.5685 E(BOTTOM)= -6.701 E(TOP)= -6.436 > LOCAL ORBITAL > :E2_0001: E( 2)= -0.7630 E(BOTTOM)= -1.196 E(TOP)= -0.330 > APW+lo > :E2_0001: E( 2)= 0.3000 > LOCAL ORBITAL > :E0_0001: E( 0)= 0.3000 > APW+lo > > ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 2 > :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 > OVERALL BASIS SET ON ATOM IS LAPW > :E0_0002: E( 0)= -1.1540 E(BOTTOM)= -2.620 E(TOP)= 0.312 > APW+lo > :E0_0002: E( 0)= 0.3000 > LOCAL ORBITAL > :E1_0002: E( 1)= 0.3000 > APW+lo > > ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 3 > :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 > OVERALL BASIS SET ON ATOM IS LAPW > :E0_0003: E( 0)= -1.1540 E(BOTTOM)= -2.620 E(TOP)= 0.312 > APW+lo > :E0_0003: E( 0)= 0.3000 > LOCAL ORBITAL > :E1_0003: E( 1)= 0.3000 > APW+lo > > ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 4 > :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 > OVERALL BASIS SET ON ATOM IS LAPW > :E2_0004: E( 2)= -2.3710 E(BOTTOM)= -2.780 E(TOP)= -1.962 > APW+lo > :E2_0004: E( 2)= 0.3000 > LOCAL ORBITAL > :E0_0004: E( 0)= -0.8200 E(BOTTOM)= -1.628 E(TOP)= -200.000 > APW+lo > :E0_0004: E( 0)= 0.3000 > LOCAL ORBITAL > :E1_0004: E( 1)= 0.3000 > APW+lo > . > . > . > ????????????. > > ITERATION 2: > . > . > . > > ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 1 > :e__0001: OVERALL ENERGY PARAMETER IS -0.2771 > OVERALL BASIS SET ON ATOM IS LAPW > :E1_0001: E( 1)= -0.2771 > APW+lo > :E1_0001: E( 1)= -6.5755 E(BOTTOM)= -6.708 E(TOP)= -6.443 > LOCAL ORBITAL > :E2_0001: E( 2)= -0.7690 E(BOTTOM)= -1.202 E(TOP)= -0.336 > APW+lo > :E2_0001: E( 2)= -0.2771 > LOCAL ORBITAL > :E0_0001: E( 0)= -0.2771 > APW+lo > > ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 2 > :e__0002: OVERALL ENERGY PARAMETER IS -0.2771 > OVERALL BASIS SET ON ATOM IS LAPW > :E0_0002: E( 0)= -1.1390 E(BOTTOM)= -2.608 E(TOP)= 0.330 > APW+lo > :E0_0002: E( 0)= -0.2771 > LOCAL ORBITAL > :E1_0002: E( 1)= -0.2771 > APW+lo > > ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 3 > :e__0003: OVERALL ENERGY PARAMETER IS -0.2771 > OVERALL BASIS SET ON ATOM IS LAPW > :E0_0003: E( 0)= -1.1400 E(BOTTOM)= -2.608 E(TOP)= 0.328 > APW+lo > :E0_0003: E( 0)= -0.2771 > LOCAL ORBITAL > :E1_0003: E( 1)= -0.2771 > APW+lo > > ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 4 > :e__0004: OVERALL ENERGY PARAMETER IS -0.2771 > OVERALL BASIS SET ON ATOM IS LAPW > :E2_0004: E( 2)= -2.3860 E(BOTTOM)= -2.794 E(TOP)= -1.978 > APW+lo > :E2_0004: E( 2)= -0.2771 > LOCAL ORBITAL > :E0_0004: E( 0)= -0.8200 E(BOTTOM)= -1.638 E(TOP)= -200.000 > APW+lo > :E0_0004: E( 0)= -0.2771 > LOCAL ORBITAL > :E1_0004: E( 1)= -0.2771 > APW+lo > . > . > . > ??????????. > > ITERATION 3: > . > . > . > > ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 1 > :e__0001: OVERALL ENERGY PARAMETER IS -0.2650 > OVERALL BASIS SET ON ATOM IS LAPW > :E1_0001: E( 1)= -0.2650 > APW+lo > :E1_0001: E( 1)= -6.6760 E(BOTTOM)= -6.807 E(TOP)= -6.545 > LOCAL ORBITAL > :E2_0001: E( 2)= -0.8640 E(BOTTOM)= -1.290 E(TOP)= -0.438 > APW+lo > :E2_0001: E( 2)= -0.2650 > LOCAL ORBITAL > :E0_0001: E( 0)= -0.2650 > APW+lo > > ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 2 > :e__0002: OVERALL ENERGY PARAMETER IS -0.2650 > OVERALL BASIS SET ON ATOM IS LAPW > :E0_0002: E( 0)= -0.9170 E(BOTTOM)= -2.426 E(TOP)= 0.592 > APW+lo > :E0_0002: E( 0)= -0.2650 > LOCAL ORBITAL > :E1_0002: E( 1)= -0.2650 > APW+lo > > ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 3 > :e__0003: OVERALL ENERGY PARAMETER IS -0.2650 > OVERALL BASIS SET ON ATOM IS LAPW > :E0_0003: E( 0)= -0.9240 E(BOTTOM)= -2.432 E(TOP)= 0.584 > APW+lo > :E0_0003: E( 0)= -0.2650 > LOCAL ORBITAL > :E1_0003: E( 1)= -0.2650 > APW+lo > > ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 4 > :e__0004: OVERALL ENERGY PARAMETER IS -0.2650 > OVERALL BASIS SET ON ATOM IS LAPW > :E2_0004: E( 2)= -2.6030 E(BOTTOM)= -3.002 E(TOP)= -2.204 > APW+lo > :E2_0004: E( 2)= -0.2650 > LOCAL ORBITAL > :E0_0004: E( 0)= -0.8200 E(BOTTOM)= -1.796 E(TOP)= -200.000 > APW+lo > :E0_0004: E( 0)= -0.2650 > LOCAL ORBITAL > :E1_0004: E( 1)= -0.2650 > APW+lo > . > . > . > . > . ??????????????????????????????????? > > OVERALL ENERGY PARAMETER is changing. > My question:anything wrong in my calculation? > > Best regurd > > Kimia abedi > Iran > > Kimiaabedi25 at gmail.com >